1-(3-methoxyphenoxy)-3-{[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]amino}propan-2-ol

• ChemBase ID: 413280
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(c2nc(nnc2)NCC(COc2cc(OC)ccc2)O)oc(cc1)C
• Canonical SMILES: COc1cccc(c1)OCC(CNc1nncc(n1)c1ccc(o1)C)O
• InChI: InChI=1S/C18H20N4O4/c1-12-6-7-17(26-12)16-10-20-22-18(21-16)19-9-13(23)11-25-15-5-3-4-14(8-15)24-2/h3-8,10,13,23H,9,11H2,1-2H3,(H,19,21,22)
• InChIKey: JRHRZXUODDSHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenoxy)-3-{[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]amino}propan-2-ol
• IUPAC Traditional name: 1-(3-methoxyphenoxy)-3-{[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]amino}propan-2-ol
• Synonyms: 1-(3-methoxyphenoxy)-3-{[5-(5-methyl-2-furyl)-1,2,4-triazin-3-yl]amino}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.529075
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.3704516
• LogD (pH = 7.4): 1.3704536
• Log P: 1.3704567
• Molar Refractivity: 98.0081 cm^3
• Polarizability: 37.338245 Å^3
• Polar Surface Area: 102.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.88
• LOG S: -4.0
• Polar Surface Area: 102.53 Å^2
• Rotatable Bonds: 7